GENERAL INFO

Title: 000100333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -767.312227086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6593 -1.2295 1.0487 2.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5690 -92.0454 -114.3815 5.7632 -4.9952 0.8434

JOB |

Energies

Energy Value Units
SCF Done: -767.312234223 Eh
Zero-point correction 0.240893 Eh
Thermal correction to Energy 0.254272 Eh
Thermal correction to Enthalpy 0.255216 Eh
Thermal correction to Gibbs Free Energy 0.200764 Eh
Sum of electronic and zero-point Energies -767.071341 Eh
Sum of electronic and thermal Energies -767.057962 Eh
Sum of electronic and thermal Enthalpies -767.057018 Eh
Sum of electronic and thermal Free Energies -767.111470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6392 -1.2279 1.0821 2.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1326 -92.2737 -114.4197 5.8324 -5.0448 0.3876

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